Chemoinformaics analysis of [7]-Paradol
Molecular Weight | 292.419 | nRot | 11 |
Heavy Atom Molecular Weight | 264.195 | nRig | 7 |
Exact Molecular Weight | 292.204 | nRing | 1 |
Solubility: LogS | -4.229 | nHRing | 0 |
Solubility: LogP | 4.329 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.1362 |
nHD | 1 | BPOL | 30.6938 |
QED | 0.604 |
Synth | 1.948 |
Natural Product Likeliness | 0.935 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.956 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.714 |
MDCK | 0.0000164 |
BBB | 0.902 |
PPB | 0.973518 |
VDSS | 1.056 |
FU | 0.0112908 |
CYP1A2-inh | 0.887 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.809 |
CYP2c19-sub | 0.465 |
CYP2c9-inh | 0.563 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.729 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.704 |
CYP3a4-sub | 0.17 |
CL | 10.961 |
T12 | 0.891 |
hERG | 0.115 |
Ames | 0.065 |
ROA | 0.044 |
SkinSen | 0.64 |
Carcinogencity | 0.074 |
EI | 0.95 |
Respiratory | 0.759 |
NR-Aromatase | 0.312 |
Antiviral | Yes |
Prediction | 0.637953 |